3-[4-[3-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]methylamino]-3-oxopropanoyl]piperazin-1-yl]-3-oxopropanoic acid

C28H35N7O5S — CID 136621387

About 3-[4-[3-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]methylamino]-3-oxopropanoyl]piperazin-1-yl]-3-oxopropanoic acid

3-[4-[3-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]methylamino]-3-oxopropanoyl]piperazin-1-yl]-3-oxopropanoic acid (PubChem CID 136621387) has the molecular formula C28H35N7O5S and a molecular weight of 581.70 g/mol. Its IUPAC name is 3-[4-[3-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]methylamino]-3-oxopropanoyl]piperazin-1-yl]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]methylamino]-3-oxopropanoyl]piperazin-1-yl]-3-oxopropanoic acid
• PubChem CID: 136621387
• Molecular Formula: C28H35N7O5S
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.24
• IUPAC Name: 3-[4-[3-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]methylamino]-3-oxopropanoyl]piperazin-1-yl]-3-oxopropanoic acid
• SMILES: Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)C(CNC(=O)CC(=O)N2CCN(C(=O)CC(=O)O)CC2)C1
• InChI: InChI=1S/C28H35N7O5S/c1-18-13-20-27(30-21-5-3-4-6-22(21)31-28(20)41-18)35-8-7-32(2)19(17-35)16-29-23(36)14-24(37)33-9-11-34(12-10-33)25(38)15-26(39)40/h3-6,13,19,31H,7-12,14-17H2,1-2H3,(H,29,36)(H,39,40)
• InChIKey: PAMMLBVKZFGTEO-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 137.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]methylamino]-3-oxopropanoyl]piperazin-1-yl]-3-oxopropanoic acid?

The IUPAC name of 3-[4-[3-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]methylamino]-3-oxopropanoyl]piperazin-1-yl]-3-oxopropanoic acid (CID 136621387) is 3-[4-[3-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]methylamino]-3-oxopropanoyl]piperazin-1-yl]-3-oxopropanoic acid.

What is the SMILES notation for 3-[4-[3-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]methylamino]-3-oxopropanoyl]piperazin-1-yl]-3-oxopropanoic acid?

The canonical SMILES for 3-[4-[3-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]methylamino]-3-oxopropanoyl]piperazin-1-yl]-3-oxopropanoic acid is Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)C(CNC(=O)CC(=O)N2CCN(C(=O)CC(=O)O)CC2)C1.

What is the InChIKey of 3-[4-[3-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]methylamino]-3-oxopropanoyl]piperazin-1-yl]-3-oxopropanoic acid?

The InChIKey is PAMMLBVKZFGTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O5S/c1-18-13-20-27(30-21-5-3-4-6-22(21)31-28(20)41-18)35-8-7-32(2)19(17-35)16-29-23(36)14-24(37)33-9-11-34(12-10-33)25(38)15-26(39)40/h3-6,13,19,31H,7-12,14-17H2,1-2H3,(H,29,36)(H,39,40).

What are the key properties of 3-[4-[3-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]methylamino]-3-oxopropanoyl]piperazin-1-yl]-3-oxopropanoic acid?

3-[4-[3-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]methylamino]-3-oxopropanoyl]piperazin-1-yl]-3-oxopropanoic acid has a molecular weight of 581.70 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-2-yl]methylamino]-3-oxopropanoyl]piperazin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 136621387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).